Molecule SMILES: O=CC1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.34699, 1.10347, 1.0253
Dipole moment mu (Debye): 4.9321
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1213.9548
Zero-point vibrational energy (Hartree): 0.147227
Internal energy at 0 K (Hartree): -401.892774
Internal energy at 298.15 K (Hartree): -401.884817
Enthalpy at 298.15 K (Hartree): -401.883873
Free energy at 298.15 K (Hartree): -401.925575
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1766.107137757
Atomization energy at 298.15 K (kcal/mol): -1777.112390599
Atomization enthalpy at 298.15 K (kcal/mol): -1787.188302612
Atomization free energy at 298.15 K (kcal/mol): -1643.8125362561