Molecule SMILES: O=C1NC2C3CC1CC23
Rotational constants A, B, C (GHz): 3.0416, 1.75648, 1.56983
Dipole moment mu (Debye): 3.9437
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 911.707
Zero-point vibrational energy (Hartree): 0.152205
Internal energy at 0 K (Hartree): -402.000614
Internal energy at 298.15 K (Hartree): -401.99405
Enthalpy at 298.15 K (Hartree): -401.993106
Free energy at 298.15 K (Hartree): -402.031359
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1833.777708317
Atomization energy at 298.15 K (kcal/mol): -1845.657081196
Atomization enthalpy at 298.15 K (kcal/mol): -1855.732993209
Atomization free energy at 298.15 K (kcal/mol): -1710.192948312