Molecule SMILES: O=CCC1NC1C1CC1
Rotational constants A, B, C (GHz): 4.34176, 0.72307, 0.66399
Dipole moment mu (Debye): 3.2521
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1693.8204
Zero-point vibrational energy (Hartree): 0.169835
Internal energy at 0 K (Hartree): -403.114438
Internal energy at 298.15 K (Hartree): -403.10506
Enthalpy at 298.15 K (Hartree): -403.104116
Free energy at 298.15 K (Hartree): -403.150309
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1904.860672819
Atomization energy at 298.15 K (kcal/mol): -1916.75134086
Atomization enthalpy at 298.15 K (kcal/mol): -1928.013244883
Atomization free energy at 298.15 K (kcal/mol): -1771.1215621761