Molecule SMILES: O=C1C2NC1C1CCC21
Rotational constants A, B, C (GHz): 2.62382, 1.87725, 1.59838
Dipole moment mu (Debye): 3.4947
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 916.5878
Zero-point vibrational energy (Hartree): 0.150529
Internal energy at 0 K (Hartree): -401.916534
Internal energy at 298.15 K (Hartree): -401.909767
Enthalpy at 298.15 K (Hartree): -401.908823
Free energy at 298.15 K (Hartree): -401.947596
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1781.016751597
Atomization energy at 298.15 K (kcal/mol): -1792.768740149
Atomization enthalpy at 298.15 K (kcal/mol): -1802.844652162
Atomization free energy at 298.15 K (kcal/mol): -1657.630911945