Molecule SMILES: CCC1=NC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.34239, 1.17608, 1.05758
Dipole moment mu (Debye): 1.4543
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1252.1673
Zero-point vibrational energy (Hartree): 0.170605
Internal energy at 0 K (Hartree): -403.167409
Internal energy at 298.15 K (Hartree): -403.158543
Enthalpy at 298.15 K (Hartree): -403.157599
Free energy at 298.15 K (Hartree): -403.201106
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1938.1004520581
Atomization energy at 298.15 K (kcal/mol): -1950.3124047071
Atomization enthalpy at 298.15 K (kcal/mol): -1961.57430873
Atomization free energy at 298.15 K (kcal/mol): -1802.997136849