Molecule SMILES: CCC1=NCC(O1)(C)C
Rotational constants A, B, C (GHz): 2.89815, 1.12002, 1.02214
Dipole moment mu (Debye): 1.5945
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1335.9026
Zero-point vibrational energy (Hartree): 0.193005
Internal energy at 0 K (Hartree): -404.394549
Internal energy at 298.15 K (Hartree): -404.384572
Enthalpy at 298.15 K (Hartree): -404.383628
Free energy at 298.15 K (Hartree): -404.430061
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -2080.290226404
Atomization energy at 298.15 K (kcal/mol): -2093.5821220421
Atomization enthalpy at 298.15 K (kcal/mol): -2106.030018075
Atomization free energy at 298.15 K (kcal/mol): -1932.9548782581